
 CHEMBL480890

 85 89  0  0  0  0  0  0  0  0999 V2000
    4.9929   -0.2052   -5.0426 C   0  0  0  0  0
    4.6598    1.1727   -4.4906 C   0  0  0  0  0
    4.2625    1.1177   -3.0496 C   0  0  0  0  0
    2.9854    0.9333   -2.5280 C   0  0  0  0  0
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    4.7918    1.0975   -0.8945 C   0  0  0  0  0
    5.2759    1.2370   -2.1090 N   0  0  0  0  0
    5.6058    1.0954    0.3654 C   0  0  0  0  0
    6.4976   -0.1204    0.4840 C   0  0  0  0  0
    7.8020   -0.0872   -0.0294 C   0  0  0  0  0
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    0.7375   -0.3131   -2.6635 C   0  0  0  0  0
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    1.6531    2.8535   -3.7910 H   0  0  0  0  0
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   -2.9454    0.5771   -0.1980 H   0  0  0  0  0
   -5.1537   -1.8348   -2.3170 H   0  0  0  0  0
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   -4.3669   -0.8849    4.2654 H   0  0  0  0  0
   -7.5844   -2.6252    0.0498 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL480890

>  <PubChem CID>
44565854

>  <Formula>
C34H45N3O2S

>  <Molecular Weight>
559.813000

>  <IUPAC Name>
(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-4-methylpentanoic acid

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCC1=C(SC(=N1)CC2=CC=CC=C2)C3CCN(CC3)CC4CN(CC4C5=CC=CC=C5)C(CC(C)C)C(=O)O

>  <Isomeric SMILES>
CCC1=C(SC(=N1)CC2=CC=CC=C2)C3CCN(CC3)C[C@H]4CN(C[C@@H]4C5=CC=CC=C5)[C@H](CC(C)C)C(=O)O

>  <InChI Std. ID>
InChI=1S/C34H45N3O2S/c1-4-30-33(40-32(35-30)20-25-11-7-5-8-12-25)27-15-17-36(18-16-27)21-28-22-37(31(34(38)39)19-24(2)3)23-29(28)26-13-9-6-10-14-26/h5-14,24,27-29,31H,4,15-23H2,1-3H3,(H,38,39)/t28-,29+,31+/m0/s1

>  <InChI Key>
AKDBQZUOKGFQSF-ILJQZKEFSA-N

